Basic information
- CAS
397845-03-3- Standard SMILES
Cc1cc(Br)ccc1C(N)=S- InChIKey
KANLQQZRNHDXHE-UHFFFAOYSA-N- Molecular formula
- C8H8BrNS
- Average molar mass
- 230.13 g/mol
- Monoisotopic mass
- 228.95608236
Names & identifiers
- Preferred name
- 4-Bromo-2-methylthiobenzamide
- IUPAC
- 4-bromo-2-methylbenzenecarbothioamide
- English name
- 4-Bromo-2-methylthiobenzamide
- Molecular formula
- C8H8BrNS
- Molecular weight
- 230.12
Names & synonyms
4-Bromo-2-methylthiobenzamideRefChem:519773637-050-3397845-03-34-bromo-2-methylbenzenecarbothioamide4-bromo-2-methylbenzothioamideMFCD090256694-Bromo-2-methylbenzene-1-carbothioamide4-bromo-2-methyl-thiobenzamideSCHEMBL3251690DTXSID50662233KANLQQZRNHDXHE-UHFFFAOYSA-N
Show more names
4-Bromo-2-methylthiobenzamide 96%Benzenecarbothioamide, 4-bromo-2-methyl-
4-Bromo-2-methylthiobenzamide, 96%4-Bromo-2-methylthiobenzamide, 97%4-bromo-2-methyl-benzenecarbothioamideAKOS015835513DB-262953CS-0280522EN300-1599594
Database identifiers
- CAS
397845-03-3- PubChem CID
- 45040716
- DTXSID
DTXSID50662233- EC Number
- 637-050-3
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 58.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 160
Physicochemical properties
- Melting point
- 88 · 88-92 °C
- Boiling point
- 313.6 · 313.6±52.0 °C(Predicted)
- Density
- 1.55 · 1.550±0.06 g/cm3(Predicted)
- pka
- 12.29 · 12.29±0.29(Predicted)
- form
- Solid
- color
- White to pale brown
- InChI
- 1S/C8H8BrNS/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H2,10,11)
- InChIKey
- KANLQQZRNHDXHE-UHFFFAOYSA-N
- SMILES
- Cc1cc(Br)ccc1C(N)=S
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P405-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 22
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- Xn
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P264-P270-P301+P310-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers13 total
Aladdin Scientific[email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
R&D Scientific Inc.+1-2266000236 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
金锦乐(湖南)化学有限公司18001959627(微信同号) 18001959627 · [email protected]
上海尊理加生命科技有限公司021-34045219 13062664914 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
3 records
Compound notes
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